1-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-methoxy-2-methylpropan-1-one

• ChemBase编号: 581343
• 分子式: C14H28N2O2
• 平均质量: 256.38432
• 单一同位素质量: 256.21507815
• SMILES: N1(C(=O)C(OC)(C)C)C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: COC(C(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C)(C)C
• InChI: InChI=1S/C14H28N2O2/c1-10(2)11-8-16(9-12(11)15(5)6)13(17)14(3,4)18-7/h10-12H,8-9H2,1-7H3/t11-,12+/m1/s1
• InChIKey: JHLDLLUPFBTZAQ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-2-methoxy-2-methylpropan-1-one
• 别名: (3R*,4S*)-4-isopropyl-1-(2-methoxy-2-methylpropanoyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8115497
• LogD (pH = 7.4): -0.25133353
• Log P: 1.4222301
• 摩尔折射率: 74.0716 cm^3
• 极化性: 29.212204 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4